bitertanol_RR_CONF91_water

Title:	bitertanol_RR_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210511
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF91_water
O	-2.600861	-1.283592	-1.386951
O	-0.852231	0.868230	-0.884320
N	-2.978219	1.496995	-0.419481
N	-3.686918	1.300766	-1.538931
N	-4.412095	3.125501	-0.461533
C	-3.416783	-1.318720	0.950513
C	-2.333334	-0.879952	-0.066519
C	-1.928786	0.604996	-0.011422
C	-4.822090	-0.804749	0.632448
C	-3.449620	-2.850333	0.928254
C	-3.017125	-0.864505	2.356206
C	0.411204	0.511119	-0.535030
C	-3.426354	2.585597	0.210163
C	0.785518	0.019696	0.710589
C	1.379817	0.683930	-1.521220
C	-4.531610	2.297363	-1.517720
C	3.095879	-0.137865	-0.021248
C	2.114501	-0.299366	0.952005
C	2.699076	0.366685	-1.262278
C	4.502623	-0.495811	0.243631
C	5.547075	0.281900	-0.260001
C	4.821706	-1.625488	0.999744
C	6.868985	-0.060839	-0.017283
C	6.143512	-1.967969	1.242701
C	7.173410	-1.187832	0.734356
H	-1.429154	-1.426580	0.226337
H	-1.675760	0.892164	1.011520
H	-5.537763	-1.275464	1.309285
H	-4.931147	0.271302	0.771190
H	-5.138447	-1.053948	-0.381392
H	-2.470575	-3.275505	1.161583
H	-3.759877	-3.238395	-0.041828
H	-4.154853	-3.225189	1.671978
H	-1.992125	-1.153748	2.603062
H	-3.668276	-1.327752	3.098880
H	-3.105940	0.215018	2.494198
H	-3.268094	-0.690871	-1.763289
H	-3.003473	2.945477	1.134994
H	0.076272	-0.121328	1.514557
H	1.091968	1.060283	-2.494412
H	-5.262156	2.435134	-2.298655
H	2.380624	-0.667621	1.934519
H	3.426441	0.492423	-2.054196
H	5.328141	1.175062	-0.831853
H	4.031206	-2.257389	1.385112
H	7.663089	0.559165	-0.412160
H	6.368428	-2.852519	1.823997
H	8.204574	-1.455762	0.922656

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.406427
O1	H37	0.968581
O2	C8	1.410749
O2	C12	1.358602
N3	C8	1.436483
N3	N4	1.339376
N3	C13	1.335040
N4	C16	1.306583
N5	C16	1.347452
N5	C13	1.309335
C6	C7	1.549430
C6	C10	1.532127
C6	C11	1.530363
C6	C9	1.529778
C7	C8	1.540054
C7	H26	1.096407
C8	H27	1.092199
C9	H28	1.091727
C9	H30	1.090896
C9	H29	1.090426
C10	H31	1.092585
C10	H33	1.091328
C10	H32	1.089913
C11	H34	1.093263
C11	H36	1.091925
C11	H35	1.090945
C12	C15	1.393071
C12	C14	1.390386
C13	H38	1.078728
C14	C18	1.387904
C14	H39	1.081334
C15	C19	1.381354
C15	H40	1.082405
C16	H41	1.078210
C17	C20	1.475539
C17	C19	1.397204
C17	C18	1.391548
C18	H42	1.082482
C19	H43	1.082591
C20	C22	1.396313
C20	C21	1.396195
C21	C23	1.387021
C21	H44	1.082906
C22	C24	1.386900
C22	H45	1.082912
C23	C25	1.388434
C23	H46	1.082097
C24	C25	1.388423
C24	H47	1.082091
C25	H48	1.081916

Solvation input


CPCM Dielectric	-0.03809530Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77464302	Eh
Nuclear Repulsion	2132.99034714	Eh
Electronic Energy	-3223.76499016	Eh
One Electron Energy	-5718.53519344	Eh
Two Electron Energy	2494.77020328	Eh
Potential Energy	-2176.79745196	Eh
Kinetic Energy	1086.02280893	Eh
Virial Ratio	2.00437545
Dispersion correction	-0.024540475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.41686	10.77023	0.35337
y	-13.11575	12.96817	-0.14757
z	11.96913	-10.09343	1.87570
μ [Debye]			4.86600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77464302	Eh
Final Single Point Energy	-1090.7991835
CPCM Dielectric	-0.0380953	Eh
Nuclear Repulsion	2132.99034714	Eh
Dispersion correction	-0.024540475	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License